Found 2 hits Enz. Inhib. hit(s) with Target = 'Nuclear receptor ROR-gamma' and Ligand = 'BDBM50545542' Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50545542
(CHEMBL4641912)Show SMILES [H][C@@]12CCc3cc(OCc4c(F)cccc4C(F)(F)F)ccc3[C@@]1(CCN2C(=O)[C@@]1(C)CC[C@@H](CC1)C(O)=O)S(=O)(=O)c1ccc(F)cc1 |r,wU:33.40,1.0,23.43,wD:29.32,(25.68,-18.35,;24.36,-17.58,;24.36,-19.14,;23.01,-19.91,;21.68,-19.13,;20.3,-20.06,;18.97,-19.29,;17.63,-20.06,;16.29,-19.28,;14.96,-20.06,;14.96,-21.59,;16.3,-22.35,;13.64,-22.36,;12.3,-21.59,;12.3,-20.05,;13.63,-19.28,;13.64,-17.74,;12.3,-16.97,;14.97,-16.98,;13.63,-16.2,;18.97,-17.74,;20.29,-16.98,;21.68,-17.58,;23.02,-16.8,;23.11,-15.44,;24.61,-15.11,;25.39,-16.44,;26.92,-16.59,;27.82,-15.35,;27.55,-18,;28.3,-16.66,;26.65,-19.24,;27.27,-20.64,;28.8,-20.8,;29.71,-19.56,;29.08,-18.14,;29.43,-22.21,;28.52,-23.46,;30.96,-22.37,;21.86,-15.87,;20.53,-15.09,;20.53,-16.63,;22.26,-14.38,;23.75,-13.99,;24.14,-12.51,;23.06,-11.41,;23.46,-9.92,;21.56,-11.82,;21.17,-13.3,)| Show InChI InChI=1S/C35H34F5NO6S/c1-33(15-13-21(14-16-33)31(42)43)32(44)41-18-17-34(48(45,46)25-9-6-23(36)7-10-25)27-11-8-24(19-22(27)5-12-30(34)41)47-20-26-28(35(38,39)40)3-2-4-29(26)37/h2-4,6-11,19,21,30H,5,12-18,20H2,1H3,(H,42,43)/t21-,30-,33-,34-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 13 | n/a | n/a | n/a | n/a |
Bristol Myers Squibb Company
Curated by ChEMBL
| Assay Description
Agonist activity at GAL-4 fused RORgammat (unknown origin) expressed in Jurkat cells by luciferase reporter gene assay |
Bioorg Med Chem Lett 30: (2020)
Article DOI: 10.1016/j.bmcl.2020.127204
BindingDB Entry DOI: 10.7270/Q2GX4G5T |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Mus musculus) | BDBM50545542
(CHEMBL4641912)Show SMILES [H][C@@]12CCc3cc(OCc4c(F)cccc4C(F)(F)F)ccc3[C@@]1(CCN2C(=O)[C@@]1(C)CC[C@@H](CC1)C(O)=O)S(=O)(=O)c1ccc(F)cc1 |r,wU:33.40,1.0,23.43,wD:29.32,(25.68,-18.35,;24.36,-17.58,;24.36,-19.14,;23.01,-19.91,;21.68,-19.13,;20.3,-20.06,;18.97,-19.29,;17.63,-20.06,;16.29,-19.28,;14.96,-20.06,;14.96,-21.59,;16.3,-22.35,;13.64,-22.36,;12.3,-21.59,;12.3,-20.05,;13.63,-19.28,;13.64,-17.74,;12.3,-16.97,;14.97,-16.98,;13.63,-16.2,;18.97,-17.74,;20.29,-16.98,;21.68,-17.58,;23.02,-16.8,;23.11,-15.44,;24.61,-15.11,;25.39,-16.44,;26.92,-16.59,;27.82,-15.35,;27.55,-18,;28.3,-16.66,;26.65,-19.24,;27.27,-20.64,;28.8,-20.8,;29.71,-19.56,;29.08,-18.14,;29.43,-22.21,;28.52,-23.46,;30.96,-22.37,;21.86,-15.87,;20.53,-15.09,;20.53,-16.63,;22.26,-14.38,;23.75,-13.99,;24.14,-12.51,;23.06,-11.41,;23.46,-9.92,;21.56,-11.82,;21.17,-13.3,)| Show InChI InChI=1S/C35H34F5NO6S/c1-33(15-13-21(14-16-33)31(42)43)32(44)41-18-17-34(48(45,46)25-9-6-23(36)7-10-25)27-11-8-24(19-22(27)5-12-30(34)41)47-20-26-28(35(38,39)40)3-2-4-29(26)37/h2-4,6-11,19,21,30H,5,12-18,20H2,1H3,(H,42,43)/t21-,30-,33-,34-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 380 | n/a | n/a | n/a | n/a |
Bristol Myers Squibb Company
Curated by ChEMBL
| Assay Description
Agonist activity at RORgammat in mouse whole blood assessed as induction of IL-17A expression |
Bioorg Med Chem Lett 30: (2020)
Article DOI: 10.1016/j.bmcl.2020.127204
BindingDB Entry DOI: 10.7270/Q2GX4G5T |
More data for this
Ligand-Target Pair | |
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